ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate

C13H14N2O5 — CID 104572305

IUPACethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H14N2O5/c1-4-20-12(16)13(2,8-14)9-5-6-10(15(17)18)11(7-9)19-3/h5-7H,4H2,1-3H3
InChIKeyWQEJVHOUPBSBPI-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.95
Rot. Bonds5

About ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate

ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate (PubChem CID 104572305) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
PubChem CID104572305
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H14N2O5/c1-4-20-12(16)13(2,8-14)9-5-6-10(15(17)18)11(7-9)19-3/h5-7H,4H2,1-3H3
InChIKeyWQEJVHOUPBSBPI-UHFFFAOYSA-N
XLogP1.95
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
CID 104572259
ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
CID 116739939
ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate
CID 141362183
ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
CID 102639117
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
CID 103519861
methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate
CID 126644844
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
CID 20532025
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate
CID 10592769
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate (CID 104572305) is ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate is CCOC(=O)C(C)(C#N)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate?
The InChIKey is WQEJVHOUPBSBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-4-20-12(16)13(2,8-14)9-5-6-10(15(17)18)11(7-9)19-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate?
ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate has a molecular weight of 278.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate is sourced from PubChem (CID 104572305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).